Chemoinformaics analysis of 3-Methoxybutyl acetate


Molecular Weight 146.186 nRot 4
Heavy Atom Molecular Weight 132.074 nRig 10
Exact Molecular Weight 146.094 nRing 0
Solubility: LogS -4.356 nHRing 0
Solubility: LogP 3.786 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 23.4311
nHD 0 BPOL 18.3849
QED 0.504
Synth 4.381
Natural Product Likeliness 2.609
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.505
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.575
MDCK 0.0000234
BBB 0.212
PPB 0.754043
VDSS 1.763
FU 0.177733
CYP1A2-inh 0.133
CYP1A2-sub 0.644
CYP2c19-inh 0.397
CYP2c19-sub 0.898
CYP2c9-inh 0.095
CYP2c9-sub 0.21
CYP2d6-inh 0.311
CYP2d6-sub 0.526
CYP3a4-inh 0.674
CYP3a4-sub 0.526
CL 9.45
T12 0.215
hERG 0.01
Ames 0.009
ROA 0.471
SkinSen 0.201
Carcinogencity 0.573
EI 0.527
Respiratory 0.968
NR-Aromatase 0.017
Antiviral No
Prediction 0.954256